2-(4-methoxy-3-methylphenyl)azepane

• ChemBase ID: 19470
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: c1(cc(c(cc1)OC)C)C1NCCCCC1
• Canonical SMILES: COc1ccc(cc1C)C1CCCCCN1
• InChI: InChI=1S/C14H21NO/c1-11-10-12(7-8-14(11)16-2)13-6-4-3-5-9-15-13/h7-8,10,13,15H,3-6,9H2,1-2H3
• InChIKey: RJUOODMAZIKLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-3-methylphenyl)azepane
• IUPAC Traditional name: 2-(4-methoxy-3-methylphenyl)azepane
• Synonyms: 2-(4-Methoxy-3-methylphenyl)azepane

Database IDs

• MDL Number: MFCD05190342
• PubChem SID: 160982777
• PubChem CID: 17390290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.024041116
• LogD (pH = 7.4): 0.74076295
• Log P: 3.2420466
• Molar Refractivity: 67.2236 cm^3
• Polarizability: 26.479254 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false